N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline

C18H17F3N4O3 — CID 155532116

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
SMILESCOc1ccc(CNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIInChI=1S/C18H17F3N4O3/c1-26-16-6-3-12(7-17(16)27-2)9-23-14-8-13(28-18(19,20)21)4-5-15(14)25-11-22-10-24-25/h3-8,10-11,23H,9H2,1-2H3
InChIKeyIMBMYMGPIPOBBY-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.80
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline

N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline (PubChem CID 155532116) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
PubChem CID155532116
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline
SMILESCOc1ccc(CNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIInChI=1S/C18H17F3N4O3/c1-26-16-6-3-12(7-17(16)27-2)9-23-14-8-13(28-18(19,20)21)4-5-15(14)25-11-22-10-24-25/h3-8,10-11,23H,9H2,1-2H3
InChIKeyIMBMYMGPIPOBBY-UHFFFAOYSA-N
XLogP3.80
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 131801162
N-(2-(1H-1,2,4-Triazol-1-yl)-5-(trifluoromethoxy)phenyl)-4-(cyclopropylmethoxy)-3-methoxybenzamide
CID 137321168
N-(3,4-dimethoxyphenyl)-N'-{1-[3-(trifluoromethyl)benzyl]-1H-1,2,4-triazol-3-yl}urea
CID 1297913
4-ethoxy-3-methoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 145953031
3-methoxy-4-propan-2-yloxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 145955650
3-methoxy-4-propoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 145958691
N-(2-(1H-1,2,4-Triazol-1-yl)-5-(trifluoromethoxy)phenyl)-4-cyclopropoxy-3-methoxybenzamide
CID 145958897
4-cyclobutyloxy-3-methoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 168283516
4-cyclopentyloxy-3-methoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 145951124
3-[3,5-Bis(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-1-(1,2,4-triazol-4-yl)urea
CID 145960538
5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 155516091
3-methoxy-4-phenylmethoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 155517838

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline (CID 155532116) is N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline is COc1ccc(CNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
The InChIKey is IMBMYMGPIPOBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-26-16-6-3-12(7-17(16)27-2)9-23-14-8-13(28-18(19,20)21)4-5-15(14)25-11-22-10-24-25/h3-8,10-11,23H,9H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline?
N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline has a molecular weight of 394.35 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 155532116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).